Project name: 29o

Chain sequence(s)	A: LTAAELNTLLEQNKTKVKSPAEQADIDLMKQGNKLAFEGQDLFAAGKYQEAIDKFNQALDIFKQMKQKGIDENNQDLIDISDINIAHTQKLIAAAKAKLA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9814ebab6bc8c5a/tmp/folded.pdb                (00:02:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)

• Minimal score value: -3.5948
• Maximal score value: 1.2863
• Average score: -1.481
• Total score value: -148.0988

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	L	A	1.2863
2	T	A	0.1823
3	A	A	-0.0768
4	A	A	-0.4067
5	E	A	-0.9316
6	L	A	0.0864
7	N	A	-1.3743
8	T	A	-1.1053
9	L	A	-0.3154
10	L	A	-0.8332
11	E	A	-2.9078
12	Q	A	-2.8351
13	N	A	-2.9652
14	K	A	-3.0062
15	T	A	-2.1524
16	K	A	-2.2163
17	V	A	-0.0017
18	K	A	-0.9611
19	S	A	-0.8859
20	P	A	-0.7582
21	A	A	-1.0207
22	E	A	-1.4889
23	Q	A	-1.3391
24	A	A	-1.1509
25	D	A	-1.1760
26	I	A	-0.9649
27	D	A	-1.8182
28	L	A	-1.2500
29	M	A	-1.0708
30	K	A	-2.2934
31	Q	A	-2.1257
32	G	A	0.0000
33	N	A	-1.4769
34	K	A	-2.1016
35	L	A	-1.7970
36	A	A	-1.2345
37	F	A	-0.0197
38	E	A	-1.8602
39	G	A	0.0000
40	Q	A	-1.2130
41	D	A	-1.9427
42	L	A	-1.8781
43	F	A	-1.5005
44	A	A	-0.8767
45	A	A	-0.7465
46	G	A	-1.4320
47	K	A	-2.3063
48	Y	A	-2.3810
49	Q	A	-2.9822
50	E	A	-3.3562
51	A	A	0.0000
52	I	A	-2.5289
53	D	A	-3.1495
54	K	A	-2.4940
55	F	A	0.0000
56	N	A	-2.4375
57	Q	A	-2.3397
58	A	A	0.0000
59	L	A	-2.2020
60	D	A	-2.8517
61	I	A	-2.0443
62	F	A	0.0000
63	K	A	-3.2091
64	Q	A	-2.6088
65	M	A	0.0000
66	K	A	-3.0807
67	Q	A	-2.7381
68	K	A	-2.8385
69	G	A	0.0000
70	I	A	-1.6083
71	D	A	-3.0410
72	E	A	-3.5948
73	N	A	-3.2232
74	N	A	-3.3551
75	Q	A	-2.9586
76	D	A	-3.1731
77	L	A	0.0000
78	I	A	-2.4649
79	D	A	-2.1843
80	I	A	-0.5989
81	S	A	0.0000
82	D	A	-1.5049
83	I	A	0.5012
84	N	A	-0.5837
85	I	A	-1.1592
86	A	A	-0.9185
87	H	A	-1.5175
88	T	A	0.0000
89	Q	A	-1.9500
90	K	A	-2.4569
91	L	A	-1.3135
92	I	A	0.0000
93	A	A	-1.5762
94	A	A	-1.1895
95	A	A	0.0000
96	K	A	-2.1196
97	A	A	-1.2248
98	K	A	-2.0242
99	L	A	-0.8710
100	A	A	-0.4836

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.8713	2.4251
4.5	-1.0301	2.1813
5.0	-1.2098	2.0335
5.5	-1.3785	1.9305
6.0	-1.5037	1.8346
6.5	-1.5607	1.7619
7.0	-1.5538	1.7207
7.5	-1.5079	1.7032
8.0	-1.4412	1.697
8.5	-1.3556	1.6949
9.0	-1.243	1.8034